============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 10 0.840 60.764 -6.615 3.002 -99.200 -91.000 PHE 24 1.000 55.791 7.959 4.220 -99.200 -91.000 HIS 31 0.900 65.538 5.322 5.798 -99.200 -91.000 PHE 34 1.000 68.194 0.686 3.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3yA1 GLU 1 HA 0.01 0.01 0.19 -0.75 4.29 3.76 1l3yA1 GLU 1 HB2 0.03 -0.08 0.06 -0.04 2.09 2.06 1l3yA1 GLU 1 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1l3yA1 GLU 1 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1l3yA1 GLU 1 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1l3yA1 CYS 2 H 0.03 0.13 0.16 -0.55 8.50 8.27 1l3yA1 CYS 2 HA 0.02 0.18 0.76 -0.75 4.58 4.78 1l3yA1 CYS 2 HB2 0.03 -0.00 0.08 -0.04 2.97 3.04 1l3yA1 CYS 2 HB3 0.04 -0.19 0.12 -0.04 2.97 2.89 1l3yA1 ASP 3 H 0.02 0.14 0.14 -0.55 8.40 8.15 1l3yA1 ASP 3 HA 0.01 0.20 0.64 -0.75 4.63 4.73 1l3yA1 ASP 3 HB2 0.02 -0.11 -0.18 -0.04 2.71 2.40 1l3yA1 ASP 3 HB3 0.02 0.00 -0.06 -0.04 2.70 2.62 1l3yA1 THR 4 H 0.01 0.17 0.05 -0.55 8.28 7.97 1l3yA1 THR 4 HA 0.01 0.17 0.63 -0.75 4.39 4.44 1l3yA1 THR 4 HB 0.01 0.02 0.15 -0.04 4.32 4.45 1l3yA1 THR 4 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 1l3yA1 ILE 5 H 0.01 0.72 -0.16 -0.55 8.25 8.27 1l3yA1 ILE 5 HA 0.01 0.13 0.55 -0.75 4.18 4.11 1l3yA1 ILE 5 HB 0.02 -0.13 -0.18 -0.04 1.89 1.55 1l3yA1 ILE 5 HG12 0.01 0.17 0.23 -0.04 1.49 1.85 1l3yA1 ILE 5 HG13 0.01 -0.06 -0.22 -0.04 1.21 0.90 1l3yA1 ILE 5 HG23 0.01 0.02 -0.20 -0.04 0.93 0.72 1l3yA1 ILE 5 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1l3yA1 ASN 6 H 0.00 0.27 0.12 -0.55 8.53 8.38 1l3yA1 ASN 6 HA 0.00 0.09 0.65 -0.75 4.76 4.74 1l3yA1 ASN 6 HB2 0.00 0.00 0.11 -0.04 2.88 2.96 1l3yA1 ASN 6 HB3 0.00 -0.01 -0.41 -0.04 2.79 2.33 1l3yA1 ASN 6 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.92 1l3yA1 ASN 6 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.63 1l3yA1 CYS 7 H -0.02 0.12 0.08 -0.55 8.50 8.13 1l3yA1 CYS 7 HA -0.04 0.00 0.31 -0.75 4.58 4.09 1l3yA1 CYS 7 HB2 -0.03 0.02 -0.01 -0.04 2.97 2.92 1l3yA1 CYS 7 HB3 -0.05 -0.04 -0.12 -0.04 2.97 2.72 1l3yA1 GLU 8 H -0.03 0.11 0.07 -0.55 8.60 8.21 1l3yA1 GLU 8 HA 0.00 0.21 0.81 -0.75 4.29 4.56 1l3yA1 GLU 8 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.06 1l3yA1 GLU 8 HB3 0.01 0.12 0.02 -0.04 1.99 2.09 1l3yA1 GLU 8 HG2 -0.00 0.14 -0.08 -0.04 2.34 2.36 1l3yA1 GLU 8 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1l3yA1 ARG 9 H 0.02 0.34 0.13 -0.55 8.46 8.39 1l3yA1 ARG 9 HA 0.11 -0.37 0.64 -0.75 4.34 3.96 1l3yA1 ARG 9 HB2 0.01 0.11 0.02 -0.04 1.90 1.99 1l3yA1 ARG 9 HB3 0.02 -0.09 -0.24 -0.04 1.80 1.45 1l3yA1 ARG 9 HG2 0.01 0.38 0.02 -0.04 1.67 2.04 1l3yA1 ARG 9 HG3 0.01 -0.15 -0.15 -0.04 1.67 1.35 1l3yA1 ARG 9 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 1l3yA1 ARG 9 HD3 0.00 0.06 0.03 -0.04 3.22 3.27 1l3yA1 TYR 10 H 0.51 -0.16 0.11 -0.55 8.29 8.20 1l3yA1 TYR 10 HA -0.03 0.31 0.66 -0.75 4.56 4.74 1l3yA1 TYR 10 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 1l3yA1 TYR 10 HB3 -0.05 -0.05 0.03 -0.04 2.98 2.88 1l3yA1 TYR 10 HD2 -0.05 -0.01 0.06 -0.04 7.15 7.11 1l3yA1 TYR 10 HE2 -0.05 0.04 0.01 -0.04 6.85 6.80 1l3yA1 ASN 11 H -0.37 -0.19 -0.14 -0.55 8.53 7.29 1l3yA1 ASN 11 HA -0.23 0.27 0.56 -0.75 4.76 4.61 1l3yA1 ASN 11 HB2 -1.09 -0.22 0.06 -0.04 2.88 1.59 1l3yA1 ASN 11 HB3 -0.34 0.12 0.05 -0.04 2.79 2.57 1l3yA1 ASN 11 HD21 -0.07 0.05 -0.07 -0.04 7.03 6.89 1l3yA1 ASN 11 HD22 -0.87 -0.16 -0.18 -0.04 7.74 6.48 1l3yA1 GLY 12 H -0.43 0.02 0.14 -0.55 8.43 7.61 1l3yA1 GLY 12 HA2 -0.09 0.32 0.93 -0.51 4.01 4.66 1l3yA1 GLY 12 HA3 -0.10 0.06 0.31 -0.51 4.01 3.77 1l3yA1 GLN 13 H -0.11 -0.25 0.01 -0.55 8.47 7.57 1l3yA1 GLN 13 HA 0.03 0.36 0.89 -0.75 4.36 4.89 1l3yA1 GLN 13 HB2 0.52 -0.22 0.18 -0.04 2.15 2.59 1l3yA1 GLN 13 HB3 0.10 0.12 0.19 -0.04 2.02 2.39 1l3yA1 GLN 13 HG2 0.14 0.04 0.01 -0.04 2.40 2.55 1l3yA1 GLN 13 HG3 0.05 0.14 -0.01 -0.04 2.39 2.53 1l3yA1 GLN 13 HE21 -0.04 0.02 -0.13 -0.04 6.97 6.78 1l3yA1 GLN 13 HE22 0.00 0.12 -0.15 -0.04 7.69 7.63 1l3yA1 VAL 14 H 0.16 0.05 0.04 -0.55 8.24 7.93 1l3yA1 VAL 14 HA 0.07 -0.01 0.37 -0.75 4.13 3.81 1l3yA1 VAL 14 HB -0.05 0.03 -0.05 -0.04 2.12 2.00 1l3yA1 VAL 14 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 1l3yA1 VAL 14 HG23 -0.01 0.06 -0.34 -0.04 0.95 0.63 1l3yA1 CYS 15 H 0.05 0.31 0.31 -0.55 8.50 8.62 1l3yA1 CYS 15 HA -0.09 0.15 0.31 -0.75 4.58 4.19 1l3yA1 CYS 15 HB2 -0.14 0.07 -0.53 -0.04 2.97 2.33 1l3yA1 CYS 15 HB3 -0.19 0.23 -0.01 -0.04 2.97 2.95 1l3yA1 GLY 16 H -0.44 -0.16 -0.02 -0.55 8.43 7.26 1l3yA1 GLY 16 HA2 -3.80 -0.07 0.26 -0.51 4.01 -0.11 1l3yA1 GLY 16 HA3 -0.89 -0.00 0.15 -0.51 4.01 2.75 1l3yA1 GLY 17 H -0.35 -0.30 -0.44 -0.55 8.43 6.79 1l3yA1 GLY 17 HA2 -0.09 -0.00 0.36 -0.51 4.01 3.77 1l3yA1 GLY 17 HA3 -0.15 0.04 0.33 -0.51 4.01 3.72 1l3yA1 PRO 18 HA -0.16 0.30 0.10 -0.51 4.44 4.16 1l3yA1 PRO 18 HB2 -0.03 0.07 -0.09 -0.04 2.28 2.18 1l3yA1 PRO 18 HB3 -0.09 0.02 0.09 -0.04 2.02 1.99 1l3yA1 PRO 18 HG2 -0.04 0.01 0.08 -0.04 2.03 2.03 1l3yA1 PRO 18 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 1l3yA1 PRO 18 HD2 -0.06 0.02 0.23 -0.04 3.68 3.83 1l3yA1 PRO 18 HD3 -0.08 0.15 0.19 -0.04 3.65 3.86 1l3yA1 GLY 19 H -0.09 0.01 -0.29 -0.55 8.43 7.51 1l3yA1 GLY 19 HA2 0.04 0.04 0.30 -0.51 4.01 3.88 1l3yA1 GLY 19 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.67 1l3yA1 ARG 20 H -0.34 0.24 -0.35 -0.55 8.46 7.45 1l3yA1 ARG 20 HA -0.86 0.07 0.79 -0.75 4.34 3.59 1l3yA1 ARG 20 HB2 -0.74 0.31 0.29 -0.04 1.90 1.72 1l3yA1 ARG 20 HB3 -2.07 0.03 0.18 -0.04 1.80 -0.11 1l3yA1 ARG 20 HG2 -0.84 -0.02 0.07 -0.04 1.67 0.83 1l3yA1 ARG 20 HG3 -0.46 -0.15 -0.14 -0.04 1.67 0.89 1l3yA1 ARG 20 HD2 -0.46 0.04 0.23 -0.04 3.22 2.98 1l3yA1 ARG 20 HD3 -0.21 -0.11 0.07 -0.04 3.22 2.93 1l3yA1 GLY 21 H -0.43 0.60 0.09 -0.55 8.43 8.15 1l3yA1 GLY 21 HA2 -0.38 0.04 0.69 -0.51 4.01 3.85 1l3yA1 GLY 21 HA3 -0.28 -0.04 0.19 -0.51 4.01 3.37 1l3yA1 LEU 22 H -0.13 0.49 -0.04 -0.55 8.37 8.15 1l3yA1 LEU 22 HA -0.26 0.07 0.81 -0.75 4.35 4.22 1l3yA1 LEU 22 HB2 0.02 0.16 0.13 -0.04 1.64 1.91 1l3yA1 LEU 22 HB3 -0.73 0.02 -0.09 -0.04 1.64 0.79 1l3yA1 LEU 22 HG -0.19 -0.07 0.06 -0.04 1.64 1.40 1l3yA1 LEU 22 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1l3yA1 LEU 22 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.95 1l3yA1 CYS 23 H -0.37 0.13 0.14 -0.55 8.50 7.85 1l3yA1 CYS 23 HA -0.18 0.13 0.79 -0.75 4.58 4.56 1l3yA1 CYS 23 HB2 -0.12 -0.10 0.06 -0.04 2.97 2.77 1l3yA1 CYS 23 HB3 -0.19 -0.00 0.09 -0.04 2.97 2.83 1l3yA1 PHE 24 H -0.00 1.28 0.31 -0.55 8.34 9.37 1l3yA1 PHE 24 HA -0.00 0.14 0.59 -0.75 4.62 4.60 1l3yA1 PHE 24 HB2 0.00 -0.04 -0.31 -0.04 3.15 2.76 1l3yA1 PHE 24 HB3 0.00 -0.12 0.05 -0.04 3.06 2.95 1l3yA1 PHE 24 HD2 0.00 -0.11 -0.03 -0.04 7.28 7.11 1l3yA1 PHE 24 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1l3yA1 PHE 24 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1l3yA1 CYS 25 H 0.26 0.18 0.08 -0.55 8.50 8.47 1l3yA1 CYS 25 HA 0.08 -0.03 0.37 -0.75 4.58 4.24 1l3yA1 CYS 25 HB2 0.04 0.04 0.13 -0.04 2.97 3.14 1l3yA1 CYS 25 HB3 0.05 -0.01 0.13 -0.04 2.97 3.11 1l3yA1 GLY 26 H 0.05 0.10 0.20 -0.55 8.43 8.23 1l3yA1 GLY 26 HA2 0.03 -0.05 0.20 -0.51 4.01 3.68 1l3yA1 GLY 26 HA3 0.03 0.00 0.28 -0.51 4.01 3.81 1l3yA1 LYS 27 H 0.07 0.90 -0.50 -0.55 8.42 8.33 1l3yA1 LYS 27 HA 0.03 0.14 0.47 -0.75 4.32 4.21 1l3yA1 LYS 27 HB2 0.09 0.01 -0.30 -0.04 1.87 1.62 1l3yA1 LYS 27 HB3 0.06 -0.18 0.02 -0.04 1.79 1.65 1l3yA1 LYS 27 HG2 0.04 0.15 -0.54 -0.04 1.46 1.06 1l3yA1 LYS 27 HG3 0.04 -0.06 -0.11 -0.04 1.46 1.29 1l3yA1 LYS 27 HD2 0.03 -0.09 0.07 -0.04 1.69 1.66 1l3yA1 LYS 27 HD3 0.02 0.22 0.23 -0.04 1.68 2.11 1l3yA1 LYS 27 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1l3yA1 LYS 27 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 1l3yA1 CYS 28 H 0.05 0.25 -0.02 -0.55 8.50 8.23 1l3yA1 CYS 28 HA -0.02 0.10 0.81 -0.75 4.58 4.72 1l3yA1 CYS 28 HB2 -0.04 -0.07 -0.27 -0.04 2.97 2.55 1l3yA1 CYS 28 HB3 -0.02 0.04 0.01 -0.04 2.97 2.96 1l3yA1 ARG 29 H 0.21 0.24 0.04 -0.55 8.46 8.40 1l3yA1 ARG 29 HA 0.10 0.09 0.68 -0.75 4.34 4.45 1l3yA1 ARG 29 HB2 0.44 -0.04 0.12 -0.04 1.90 2.38 1l3yA1 ARG 29 HB3 0.20 0.04 0.08 -0.04 1.80 2.08 1l3yA1 ARG 29 HG2 0.09 0.02 -0.01 -0.04 1.67 1.73 1l3yA1 ARG 29 HG3 0.10 0.02 -0.03 -0.04 1.67 1.72 1l3yA1 ARG 29 HD2 0.11 -0.04 -0.11 -0.04 3.22 3.14 1l3yA1 ARG 29 HD3 0.11 -0.02 -0.06 -0.04 3.22 3.22 1l3yA1 CYS 30 H 0.05 0.24 0.22 -0.55 8.50 8.46 1l3yA1 CYS 30 HA -0.16 0.06 0.94 -0.75 4.58 4.67 1l3yA1 CYS 30 HB2 0.09 0.11 0.01 -0.04 2.97 3.13 1l3yA1 CYS 30 HB3 -0.11 0.04 0.09 -0.04 2.97 2.95 1l3yA1 HIS 31 H -0.11 0.59 0.31 -0.55 8.41 8.66 1l3yA1 HIS 31 HA 0.09 0.09 0.63 -0.75 4.63 4.69 1l3yA1 HIS 31 HB2 0.28 0.01 -0.01 -0.04 3.26 3.50 1l3yA1 HIS 31 HB3 0.09 -0.04 0.11 -0.04 3.20 3.32 1l3yA1 HIS 31 HD2 0.31 0.00 0.13 -0.04 6.97 7.37 1l3yA1 HIS 31 HE1 0.06 -0.07 -0.07 -0.04 7.75 7.63 1l3yA1 PRO 32 HA -0.02 -0.01 0.46 -0.51 4.44 4.36 1l3yA1 PRO 32 HB2 -0.05 0.02 0.15 -0.04 2.28 2.35 1l3yA1 PRO 32 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 1l3yA1 PRO 32 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 1l3yA1 PRO 32 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1l3yA1 PRO 32 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 1l3yA1 PRO 32 HD3 0.11 0.15 0.25 -0.04 3.65 4.12 1l3yA1 GLY 33 H -0.09 0.10 0.30 -0.55 8.43 8.19 1l3yA1 GLY 33 HA2 -0.15 -0.03 0.29 -0.51 4.01 3.61 1l3yA1 GLY 33 HA3 -0.35 0.19 0.91 -0.51 4.01 4.26 1l3yA1 PHE 34 H -0.03 0.11 0.22 -0.55 8.34 8.09 1l3yA1 PHE 34 HA -0.03 -0.06 0.67 -0.75 4.62 4.45 1l3yA1 PHE 34 HB2 -0.06 0.14 -0.01 -0.04 3.15 3.18 1l3yA1 PHE 34 HB3 -0.09 -0.11 -0.25 -0.04 3.06 2.57 1l3yA1 PHE 34 HD2 -0.07 -0.13 -0.04 -0.04 7.28 6.99 1l3yA1 PHE 34 HE2 0.07 -0.02 0.03 -0.04 7.38 7.42 1l3yA1 PHE 34 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 1l3yA1 GLU 35 H 0.15 -0.25 -0.20 -0.55 8.60 7.75 1l3yA1 GLU 35 HA 0.04 0.27 0.57 -0.75 4.29 4.42 1l3yA1 GLU 35 HB2 0.05 0.21 -0.06 -0.04 2.09 2.25 1l3yA1 GLU 35 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1l3yA1 GLU 35 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.26 1l3yA1 GLU 35 HG3 0.03 0.18 0.19 -0.04 2.34 2.70 1l3yA1 GLY 36 H 0.04 0.30 0.11 -0.55 8.43 8.34 1l3yA1 GLY 36 HA2 0.04 0.17 0.34 -0.51 4.01 4.05 1l3yA1 GLY 36 HA3 0.03 -0.28 0.40 -0.51 4.01 3.65 1l3yA1 SER 37 H 0.07 0.05 0.18 -0.55 8.46 8.21 1l3yA1 SER 37 HA 0.03 0.19 0.50 -0.75 4.49 4.46 1l3yA1 SER 37 HB2 0.06 -0.04 0.18 -0.04 3.95 4.11 1l3yA1 SER 37 HB3 0.07 -0.02 -0.00 -0.04 3.93 3.94 1l3yA1 ALA 38 H -0.00 -0.25 -0.38 -0.55 8.40 7.23 1l3yA1 ALA 38 HA -0.02 0.22 0.64 -0.75 4.34 4.43 1l3yA1 ALA 38 HB3 -0.06 0.00 -0.12 -0.04 1.41 1.19 1l3yA1 CYS 39 H -0.19 -0.14 -0.27 -0.55 8.50 7.35 1l3yA1 CYS 39 HA -0.03 0.20 0.32 -0.75 4.58 4.31 1l3yA1 CYS 39 HB2 -0.28 0.17 -0.10 -0.04 2.97 2.72 1l3yA1 CYS 39 HB3 -0.09 0.04 -0.05 -0.04 2.97 2.82 1l3yA1 GLN 40 H -0.11 -0.01 -0.21 -0.55 8.47 7.59 1l3yA1 GLN 40 HA -0.37 0.41 0.86 -0.75 4.36 4.51 1l3yA1 GLN 40 HB2 -0.06 0.10 0.07 -0.04 2.15 2.22 1l3yA1 GLN 40 HB3 -0.46 -0.18 0.09 -0.04 2.02 1.43 1l3yA1 GLN 40 HG2 0.03 -0.09 0.01 -0.04 2.40 2.31 1l3yA1 GLN 40 HG3 0.13 0.12 -0.06 -0.04 2.39 2.54 1l3yA1 GLN 40 HE21 0.17 0.11 0.14 -0.04 6.97 7.35 1l3yA1 GLN 40 HE22 0.15 0.18 0.05 -0.04 7.69 8.03 1l3yA1 ALA 41 H 0.03 -0.05 -0.24 -0.55 8.40 7.59 1l3yA1 ALA 41 HA 0.10 0.35 0.62 -0.75 4.34 4.66 1l3yA1 ALA 41 HB3 0.05 0.01 0.11 -0.04 1.41 1.54